Hi:
I construct a energy material system(RDX: C3N6O6H6) containing 800 RDX
molecules to map onto the coarse-grained beads by VOTCA for the input of
ESPResSo. However, the method of mapping the interaction parameter is a
challenge. For our system (a bead "A" represent a RDX molecule), in order
to describe the interaction of beads, we used the dpd (dissipative particle
dynamics) interaction within ESPResSo. The relative command lines just like:
inter 0 0
inter_dpd *gamma r_cut wf tgamma tr_cut twf*
the number 0 means the bead type(A), *gamma, r_cut, wf, tgamma, tr_cut, *and
* twf* represent the parameter of dpd interaction. Therefore, how can I
obtain these parameters based on the coarse-grained model in VOTCA. Thanks
for anyone's help.
Best Regards!
Zhicheng Guo
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